2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)pent-4-ynenitrile

C15H11Cl2N3 — CID 23339888

IUPAC2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)pent-4-ynenitrile
SMILESC#CCC(C#N)(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H11Cl2N3/c1-2-5-15(9-18,10-20-7-6-19-11-20)13-4-3-12(16)8-14(13)17/h1,3-4,6-8,11H,5,10H2
InChIKeyKVMUNTXDKOEJOU-UHFFFAOYSA-N
MW304.18 g/mol
LogP3.67
Rot. Bonds4

About 2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)pent-4-ynenitrile

2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)pent-4-ynenitrile (PubChem CID 23339888) has the molecular formula C15H11Cl2N3 and a molecular weight of 304.18 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)pent-4-ynenitrile.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)pent-4-ynenitrile
PubChem CID23339888
Molecular FormulaC15H11Cl2N3
Molecular Weight304.18 g/mol
Exact Mass303.03
IUPAC Name2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)pent-4-ynenitrile
SMILESC#CCC(C#N)(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H11Cl2N3/c1-2-5-15(9-18,10-20-7-6-19-11-20)13-4-3-12(16)8-14(13)17/h1,3-4,6-8,11H,5,10H2
InChIKeyKVMUNTXDKOEJOU-UHFFFAOYSA-N
XLogP3.67
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)pent-4-ynenitrile?
The IUPAC name of 2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)pent-4-ynenitrile (CID 23339888) is 2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)pent-4-ynenitrile.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)pent-4-ynenitrile?
The canonical SMILES for 2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)pent-4-ynenitrile is C#CCC(C#N)(Cn1ccnc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)pent-4-ynenitrile?
The InChIKey is KVMUNTXDKOEJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3/c1-2-5-15(9-18,10-20-7-6-19-11-20)13-4-3-12(16)8-14(13)17/h1,3-4,6-8,11H,5,10H2.
What are the key properties of 2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)pent-4-ynenitrile?
2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)pent-4-ynenitrile has a molecular weight of 304.18 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)pent-4-ynenitrile is sourced from PubChem (CID 23339888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).